Mrv1652304102102092D
17 16 0 0 0 0 999 V2000
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
1 16 2 0 0 0 0
1 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340809
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C\C=C/CCCCCC(O)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24O3/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14(16)17/h2-5,13,15H,6-12H2,1H3,(H,16,17)/b3-2+,5-4-
> <INCHI_KEY>
WTAZFOHTYCDOBM-IAROGAJJSA-N
> <FORMULA>
C14H24O3
> <MOLECULAR_WEIGHT>
240.343
> <EXACT_MASS>
240.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
28.476328235582322
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(10Z,12E)-4-hydroxytetradeca-10,12-dienoic acid
> <ALOGPS_LOGP>
4.12
> <JCHEM_LOGP>
3.2568836073333323
> <ALOGPS_LOGS>
-3.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.269887304028728
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.768113456046719
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934268030614286
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
71.7843
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10Z,12E)-4-hydroxytetradeca-10,12-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$